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PUBCHEM-ZINC02044968

 MMsINC code: MMs02864507
Type: Ionized
Formula: C10H13O2S-
SMILES:   s1cccc1CC(CCC)C(=O)[O-]
InChI:   InChI=1/C10H14O2S/c1-2-4-8(10(11)12)7-9-5-3-6-13-9/h3,5-6,8H,2,4,7H2,1H3,(H,11,12)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.278 g/mol  logS: -2.597  SlogP: 1.45677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947763  Sterimol/B1: 3.08732  Sterimol/B2: 3.17888  Sterimol/B3: 3.84858
  Sterimol/B4: 4.77615  Sterimol/L: 13.3622 
 
 Surface and Volume Properties
  Accessible surface: 405.944  Positive charged surface: 215.882  Negative charged surface: 190.061  Volume: 193.5
  Hydrophobic surface: 317.889  Hydrophilic surface: 88.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02864506
PUBCHEM-ZINC02044968